(1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid

C33H38FN5O6 — CID 163436663

About (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid

(1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid (PubChem CID 163436663) has the molecular formula C33H38FN5O6 and a molecular weight of 619.69 g/mol. Its IUPAC name is (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid
• PubChem CID: 163436663
• Molecular Formula: C33H38FN5O6
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.28
• IUPAC Name: (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCN(C)C(=O)N4C3)nc(-c3cccc(F)c3)nc2c1C
• InChI: InChI=1S/C33H38FN5O6/c1-19-26(44-3)13-12-24-27(19)35-28(20-9-8-11-22(34)15-20)36-30(24)45-23-16-25-29(40)37-33(31(41)42)17-21(33)10-6-4-5-7-14-38(2)32(43)39(25)18-23/h8-9,11-13,15,21,23,25H,4-7,10,14,16-18H2,1-3H3,(H,37,40)(H,41,42)/t21-,23-,25+,33-/m1/s1
• InChIKey: AVBVSPZBDQIJNR-QOXJGSBFSA-N
• XLogP: 4.55
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid (CID 163436663) is (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCN(C)C(=O)N4C3)nc(-c3cccc(F)c3)nc2c1C.

What is the InChIKey of (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid?

The InChIKey is AVBVSPZBDQIJNR-QOXJGSBFSA-N. The full InChI is InChI=1S/C33H38FN5O6/c1-19-26(44-3)13-12-24-27(19)35-28(20-9-8-11-22(34)15-20)36-30(24)45-23-16-25-29(40)37-33(31(41)42)17-21(33)10-6-4-5-7-14-38(2)32(43)39(25)18-23/h8-9,11-13,15,21,23,25H,4-7,10,14,16-18H2,1-3H3,(H,37,40)(H,41,42)/t21-,23-,25+,33-/m1/s1.

What are the key properties of (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid?

(1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid has a molecular weight of 619.69 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid is sourced from PubChem (CID 163436663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).